[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H13BrN2O5 — CID 2391915

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C16H13BrN2O5/c17-13-7-5-12(24-13)6-8-15(21)23-9-14(20)19-11-3-1-10(2-4-11)16(18)22/h1-8H,9H2,(H2,18,22)(H,19,20)/b8-6+
InChIKeyJWGZOGBCXVMALM-SOFGYWHQSA-N
MW393.19 g/mol
LogP2.34
Rot. Bonds6

About [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 2391915) has the molecular formula C16H13BrN2O5 and a molecular weight of 393.19 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID2391915
Molecular FormulaC16H13BrN2O5
Molecular Weight393.19 g/mol
Exact Mass392.00
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C16H13BrN2O5/c17-13-7-5-12(24-13)6-8-15(21)23-9-14(20)19-11-3-1-10(2-4-11)16(18)22/h1-8H,9H2,(H2,18,22)(H,19,20)/b8-6+
InChIKeyJWGZOGBCXVMALM-SOFGYWHQSA-N
XLogP2.34
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 2391915) is [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is JWGZOGBCXVMALM-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H13BrN2O5/c17-13-7-5-12(24-13)6-8-15(21)23-9-14(20)19-11-3-1-10(2-4-11)16(18)22/h1-8H,9H2,(H2,18,22)(H,19,20)/b8-6+.
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 393.19 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2391915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).